Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28981
Common Name:	zeta-Carotene
Systematic Name:	(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
Synonyms:	[PubChem Synonyms]
Exact Mass:	540.4695 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C40H60
InChIKey:	BIWLELKAFXRPDE-WTXAYMOSSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C40 isoprenoids (tetraterpenes) [PR0107]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(C)/C=C/C=C(C)/CC/C=C(C)/CCC=C(C)C)/C)/C)/C)C
Studies:	-

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External database links:

PubChem CID:	5280788
LIPID MAPS ID:	LMPR01070256
CHEBI ID:	28068
HMDB ID:	HMDB0036927
KEGG ID:	C05430
MetaCyc ID:	CPD1F-98
Plant Metabolite Hub(Pmhub):	MS000015673
PhytoHub ID:	PHUB000352

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y